2-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid

C17H18N4O5S2 — CID 23796964

About 2-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid

2-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid (PubChem CID 23796964) has the molecular formula C17H18N4O5S2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
• PubChem CID: 23796964
• Molecular Formula: C17H18N4O5S2
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.07
• IUPAC Name: 2-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
• SMILES: O=C(CSc1nnc(NC(=O)c2ccccc2C(=O)O)s1)NCC1CCCO1
• InChI: InChI=1S/C17H18N4O5S2/c22-13(18-8-10-4-3-7-26-10)9-27-17-21-20-16(28-17)19-14(23)11-5-1-2-6-12(11)15(24)25/h1-2,5-6,10H,3-4,7-9H2,(H,18,22)(H,24,25)(H,19,20,23)
• InChIKey: RRVKCRGCQSNNSG-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 130.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid?

The IUPAC name of 2-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid (CID 23796964) is 2-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid is O=C(CSc1nnc(NC(=O)c2ccccc2C(=O)O)s1)NCC1CCCO1.

What is the InChIKey of 2-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid?

The InChIKey is RRVKCRGCQSNNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5S2/c22-13(18-8-10-4-3-7-26-10)9-27-17-21-20-16(28-17)19-14(23)11-5-1-2-6-12(11)15(24)25/h1-2,5-6,10H,3-4,7-9H2,(H,18,22)(H,24,25)(H,19,20,23).

What are the key properties of 2-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid?

2-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid has a molecular weight of 422.49 g/mol, XLogP of 1.88, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 23796964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).